2160308 -OEChem-04262412593D 49 52 0 1 0 0 0 0 0999 V2000 2.4728 4.3465 -0.3475 S 0 0 1 0 0 0 0 0 0 0 0 0 1.9239 4.6589 -1.7102 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 1.8206 1.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6249 -0.0595 -1.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 -0.1967 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 0.5721 -0.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 -0.0583 0.9204 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 1.8263 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1921 1.7997 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 3.1325 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8336 3.0765 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5658 0.5139 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 -1.5864 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 -2.3337 -1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7359 0.6087 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -2.2036 1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7906 -0.3816 1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5563 -3.7210 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 -1.6916 -2.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -3.5909 1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0812 -0.2953 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0828 -4.3495 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0821 0.5599 1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 -1.0732 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2774 0.6390 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4446 -0.9940 -0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4587 -0.1381 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7443 -0.8811 -2.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 3.2586 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 3.4081 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6373 3.3214 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1777 3.1509 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4242 -1.0741 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 -1.6246 2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4176 -1.4125 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 -0.1776 2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2627 -4.3280 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 -0.9690 -2.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 -2.4278 -3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9019 -1.1868 -2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 -4.0804 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 -5.4297 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9503 1.1705 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4635 -1.7408 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0635 1.3081 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5186 -1.6242 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7045 -1.9456 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0070 -0.6092 -2.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7335 -0.6920 -2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 15 2 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 2160308 > 0.8 > 3 75 99 117 90 72 55 27 148 130 54 10 141 126 52 63 77 60 137 133 110 74 89 121 135 105 103 45 109 9 152 128 42 120 150 11 82 138 67 16 76 102 116 113 147 15 18 125 61 149 97 119 43 146 53 85 134 88 39 58 73 144 49 95 80 151 123 87 64 94 84 44 100 51 129 136 106 31 132 69 46 56 104 91 22 78 14 127 28 108 143 29 86 101 62 122 25 71 145 124 26 59 23 57 93 24 142 20 19 17 115 47 81 50 96 70 8 21 66 36 112 114 30 13 65 5 118 111 12 35 139 1 48 107 6 140 131 68 40 79 98 7 2 92 34 32 4 83 33 41 37 38 > 37 1 0.11 10 0.37 11 0.37 12 -0.09 13 -0.02 14 -0.14 15 0.57 16 -0.15 17 0.2 18 -0.15 19 0.14 2 -0.5 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.28 3 -0.57 33 0.37 34 0.15 37 0.15 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.59 6 -0.71 7 -0.49 8 -0.18 9 0.11 > 6.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 5 1 8 9 10 11 rings 5 5 6 8 9 12 rings 6 13 14 16 18 20 22 rings 6 21 23 24 25 26 27 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0020F6B400000003 > 103.1771 > 45.911 > 10622 236 18059847325955967175 10693767 8 18059307474362901758 11069576 57 18202281394421478823 11135609 149 18121192334611053447 12107183 9 17983025449182021201 12160290 23 17113570029279399200 12553582 1 17977977616710216906 13083527 12 18339074870839705962 13150687 139 17915472799244160580 14114206 34 17393079182141955002 14347332 77 17917981764819645907 1454969 45 18340488877411525786 14675020 138 17985533683748787144 15183329 4 17917991660361219785 15250474 111 18131063857928236255 15484559 13 18055642960436121716 15842332 3 17844834536661131257 16989378 47 17487927569100816302 16989713 51 17478057051809794134 17134984 74 18058154206871921919 17138139 8 17199377436776085175 17818456 19 17414173321247450145 17980427 26 16520447724730840544 1813 80 18198061387173994675 18681886 176 17346601898033190504 20626108 58 18129093429342114363 20645477 70 18338812181269115899 20721686 124 18188759669417099994 21133410 58 18265318540086002727 21304303 282 17334476698640476344 21860390 5 18409737261488214254 21968339 14 18337943588574391777 23559900 14 18408889563597700896 238 59 18266760136750973034 25222932 49 15194697087897661359 3004659 81 18060139804306385599 376196 1 17753047481862600640 4058900 60 18191599746569278140 46194498 28 18334848433883515021 474144 1 18060127782587566191 5223283 242 18115866296750794469 57527293 21 17694795025933738850 57527573 199 15683878899008690210 59025328 239 18267019466506949258 59682541 52 18339907282904293901 > 547.53 12.24 5.57 1.78 27.06 1.82 0.45 -3.2 4.26 -11.59 1.53 1.27 -0.42 -1.9 > 1180.579 > 304.9 > 2 5 10 $$$$